A Combined Theoretical and Cambridge Structural Database Study of pi-hole Pnicogen Bonding Complexes Between Electron Rich Molecules and Both Nitro Compounds and Inorganic Bromides (YO2Br, Y = N, P and As)

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dc.contributor.author Bauzá Riera, Antonio
dc.contributor.author Ramis Cortés, rafael
dc.contributor.author Frontera Beccaria, Antonio
dc.date.accessioned 2018-09-21T11:10:24Z
dc.identifier.uri http://hdl.handle.net/11201/147581
dc.description.abstract [eng] Quantum calculations at the DFT-D3/def2-TZVPD level of theory have been used to examine complexes between O2YBr (YN, P, and As) molecules and several Lewis bases, that is, NH3, H2O, and HF. The interactions of the lone pair of the ammonia, water, and hydrogen fluoride with the σ-hole and π-hole of O2YBr molecules have been considered. In general, the complexes where the Lewis base lone pair interacts with the π- hole are more favorable than those with σ-hole. The nature of the interactions has been characterized with the Bader theory of atoms in molecules (AIM). We have also studied the ability of trifluoronitromethane and nitromethane to interact with anions using their π- hole along with an analysis the Cambridge Structural Database. We have found a large number of hits that provide strong experimental support for ability of the nitryl (−NO2) group to interact with anions and Lewis bases. In some X-ray structures, the π-hole interaction is crucial in the crystal packing and has a strong influence in the solid state architecture of the complexes. Finally, due to the relevance in atmospheric chemistry, we have studied noncovalent σ/π-hole complexes of nitryl bromide with ozone.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1021/jp502301n
dc.relation.ispartof Journal of Physical Chemistry A, 2014, vol. 118, p. 2827-2834
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title A Combined Theoretical and Cambridge Structural Database Study of pi-hole Pnicogen Bonding Complexes Between Electron Rich Molecules and Both Nitro Compounds and Inorganic Bromides (YO2Br, Y = N, P and As)
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-09-21T11:10:24Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.subject.keywords Química
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1021/jp502301n


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